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LiCa2Mo

Alexandria ALEX

Alex-ID: agm003872002 · Space group: Pmm2 (#25)

Basic Information

Formula
LiCa2Mo
Alex-ID
agm003872002
Elements
3
Sites
4
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
95.80
ų
Cell a
5.3932
Å
Cell b
3.0703
Å
Cell c
5.7856
Å
α angle
89.93
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCa2Mo
Ca
2.00 · 50.0%
Li
1.00 · 25.0%
Mo
1.00 · 25.0%

Energy & Stability

Energy above hull
0.6416
eV/atom
Formation energy
0.6371
eV/atom
Corrected total energy
-14.2006
eV
Raw total energy
-14.2006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3259
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABC2_1_spg123

Decomposition

Li2Ca Ca Mo

Computed at

2023-03-05 16:48:31.540843

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003872002).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003872002
data_agm003872002
_cell_length_a     5.39320
_cell_length_b     3.07028
_cell_length_c     5.78563
_cell_angle_alpha  89.93150
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       95.80228
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ca1 Ca 0.00000 0.12364 0.92949 1.00000
  Ca2 Ca 0.50000 0.12649 0.29829 1.00000
  Li1 Li 0.00000 0.62460 0.48526 1.00000
  Mo1 Mo 0.50000 0.62527 0.78696 1.00000
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